2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol

C16H15N3O2S — CID 135684528

IUPAC2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/Nc2nc3ccccc3s2)c1O
InChIInChI=1S/C16H15N3O2S/c1-2-21-13-8-5-6-11(15(13)20)10-17-19-16-18-12-7-3-4-9-14(12)22-16/h3-10,20H,2H2,1H3,(H,18,19)/b17-10+
InChIKeyORXIJSVAVYDPJO-LICLKQGHSA-N
MW313.38 g/mol
LogP3.85
Rot. Bonds5

About 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol

2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol (PubChem CID 135684528) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
PubChem CID135684528
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/Nc2nc3ccccc3s2)c1O
InChIInChI=1S/C16H15N3O2S/c1-2-21-13-8-5-6-11(15(13)20)10-17-19-16-18-12-7-3-4-9-14(12)22-16/h3-10,20H,2H2,1H3,(H,18,19)/b17-10+
InChIKeyORXIJSVAVYDPJO-LICLKQGHSA-N
XLogP3.85
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-[[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136700742
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenol
CID 169381520
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol?
The IUPAC name of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol (CID 135684528) is 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol is CCOc1cccc(/C=N/Nc2nc3ccccc3s2)c1O.
What is the InChIKey of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol?
The InChIKey is ORXIJSVAVYDPJO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-13-8-5-6-11(15(13)20)10-17-19-16-18-12-7-3-4-9-14(12)22-16/h3-10,20H,2H2,1H3,(H,18,19)/b17-10+.
What are the key properties of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol?
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol has a molecular weight of 313.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol is sourced from PubChem (CID 135684528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).